data_ER6 # _chem_comp.id ER6 _chem_comp.name "(3R)-1-pyrrolo[1,2-a]quinoxalin-4-ylpiperidine-3-carboxylic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-01-21 _chem_comp.pdbx_modified_date 2020-06-19 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 295.336 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ER6 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6LRK _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal ER6 C4 C1 C 0 1 Y N N 32.497 -21.751 6.307 -2.181 2.692 0.224 C4 ER6 1 ER6 C14 C2 C 0 1 N N N 33.467 -15.707 3.467 3.733 -1.108 0.579 C14 ER6 2 ER6 C5 C3 C 0 1 Y N N 33.653 -21.191 5.743 -1.880 1.331 0.080 C5 ER6 3 ER6 C6 C4 C 0 1 Y N N 34.677 -22.037 5.272 -2.926 0.397 0.038 C6 ER6 4 ER6 C11 C5 C 0 1 Y N N 37.012 -21.989 4.260 -3.425 -2.063 -0.176 C11 ER6 5 ER6 C7 C6 C 0 1 Y N N 34.793 -19.246 5.002 -0.269 -0.337 -0.153 C7 ER6 6 ER6 C8 C7 C 0 1 Y N N 35.896 -20.056 4.583 -1.322 -1.351 -0.202 C8 ER6 7 ER6 C9 C8 C 0 1 Y N N 37.172 -19.783 4.025 -1.304 -2.723 -0.335 C9 ER6 8 ER6 C10 C9 C 0 1 Y N N 37.824 -20.988 3.835 -2.634 -3.154 -0.317 C10 ER6 9 ER6 C12 C10 C 0 1 N N N 35.455 -17.197 3.708 1.478 -2.074 0.111 C12 ER6 10 ER6 C13 C11 C 0 1 N N N 34.474 -16.586 2.731 2.611 -1.985 1.138 C13 ER6 11 ER6 N1 N1 N 0 1 Y N N 33.754 -19.804 5.668 -0.585 0.932 -0.017 N1 ER6 12 ER6 N2 N2 N 0 1 Y N N 35.818 -21.441 4.724 -2.641 -0.958 -0.105 N2 ER6 13 ER6 C3 C12 C 0 1 Y N N 32.373 -23.105 6.391 -3.492 3.099 0.322 C3 ER6 14 ER6 N3 N3 N 0 1 N N N 34.731 -17.931 4.753 1.058 -0.713 -0.249 N3 ER6 15 ER6 C1 C13 C 0 1 Y N N 34.538 -23.414 5.365 -4.242 0.826 0.138 C1 ER6 16 ER6 C15 C14 C 0 1 N N R 32.789 -16.461 4.618 3.200 0.304 0.324 C15 ER6 17 ER6 C16 C15 C 0 1 N N N 33.850 -17.057 5.535 2.074 0.241 -0.712 C16 ER6 18 ER6 C17 C16 C 0 1 N N N 31.842 -17.560 4.134 4.314 1.176 -0.196 C17 ER6 19 ER6 C2 C17 C 0 1 Y N N 33.394 -23.946 5.921 -4.521 2.171 0.274 C2 ER6 20 ER6 O1 O1 O 0 1 N N N 31.414 -18.346 4.950 5.414 1.374 0.548 O1 ER6 21 ER6 O2 O2 O 0 1 N N N 31.541 -17.592 2.963 4.218 1.696 -1.281 O2 ER6 22 ER6 H1 H1 H 0 1 N N N 31.708 -21.111 6.673 -1.384 3.420 0.262 H1 ER6 23 ER6 H2 H2 H 0 1 N N N 33.991 -14.830 3.875 4.551 -1.063 1.298 H2 ER6 24 ER6 H3 H3 H 0 1 N N N 32.696 -15.375 2.755 4.095 -1.534 -0.356 H3 ER6 25 ER6 H4 H4 H 0 1 N N N 37.253 -23.042 4.241 -4.504 -2.071 -0.128 H4 ER6 26 ER6 H5 H5 H 0 1 N N N 37.565 -18.805 3.790 -0.428 -3.346 -0.434 H5 ER6 27 ER6 H6 H6 H 0 1 N N N 38.813 -21.112 3.419 -2.972 -4.177 -0.399 H6 ER6 28 ER6 H7 H7 H 0 1 N N N 36.121 -17.889 3.171 1.832 -2.595 -0.779 H7 ER6 29 ER6 H8 H8 H 0 1 N N N 36.053 -16.398 4.171 0.635 -2.616 0.539 H8 ER6 30 ER6 H9 H9 H 0 1 N N N 33.937 -17.390 2.206 2.997 -2.984 1.341 H9 ER6 31 ER6 H10 H10 H 0 1 N N N 35.024 -15.974 2.001 2.231 -1.547 2.061 H10 ER6 32 ER6 H11 H11 H 0 1 N N N 31.481 -23.535 6.823 -3.721 4.148 0.437 H11 ER6 33 ER6 H12 H12 H 0 1 N N N 35.321 -24.065 5.004 -5.049 0.108 0.106 H12 ER6 34 ER6 H13 H13 H 0 1 N N N 32.201 -15.736 5.200 2.816 0.721 1.255 H13 ER6 35 ER6 H14 H14 H 0 1 N N N 34.442 -16.247 5.987 2.477 -0.090 -1.669 H14 ER6 36 ER6 H15 H15 H 0 1 N N N 33.363 -17.642 6.329 1.625 1.228 -0.824 H15 ER6 37 ER6 H16 H16 H 0 1 N N N 33.283 -25.018 5.995 -5.546 2.502 0.352 H16 ER6 38 ER6 H17 H17 H 0 1 N N N 30.829 -18.960 4.522 6.102 1.941 0.172 H17 ER6 39 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ER6 C13 C14 SING N N 1 ER6 C13 C12 SING N N 2 ER6 O2 C17 DOUB N N 3 ER6 C14 C15 SING N N 4 ER6 C12 N3 SING N N 5 ER6 C10 C9 SING Y N 6 ER6 C10 C11 DOUB Y N 7 ER6 C9 C8 DOUB Y N 8 ER6 C17 C15 SING N N 9 ER6 C17 O1 SING N N 10 ER6 C11 N2 SING Y N 11 ER6 C8 N2 SING Y N 12 ER6 C8 C7 SING Y N 13 ER6 C15 C16 SING N N 14 ER6 N2 C6 SING Y N 15 ER6 N3 C7 SING N N 16 ER6 N3 C16 SING N N 17 ER6 C7 N1 DOUB Y N 18 ER6 C6 C1 SING Y N 19 ER6 C6 C5 DOUB Y N 20 ER6 C1 C2 DOUB Y N 21 ER6 N1 C5 SING Y N 22 ER6 C5 C4 SING Y N 23 ER6 C2 C3 SING Y N 24 ER6 C4 C3 DOUB Y N 25 ER6 C4 H1 SING N N 26 ER6 C14 H2 SING N N 27 ER6 C14 H3 SING N N 28 ER6 C11 H4 SING N N 29 ER6 C9 H5 SING N N 30 ER6 C10 H6 SING N N 31 ER6 C12 H7 SING N N 32 ER6 C12 H8 SING N N 33 ER6 C13 H9 SING N N 34 ER6 C13 H10 SING N N 35 ER6 C3 H11 SING N N 36 ER6 C1 H12 SING N N 37 ER6 C15 H13 SING N N 38 ER6 C16 H14 SING N N 39 ER6 C16 H15 SING N N 40 ER6 C2 H16 SING N N 41 ER6 O1 H17 SING N N 42 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ER6 InChI InChI 1.03 "InChI=1S/C17H17N3O2/c21-17(22)12-5-3-9-19(11-12)16-15-8-4-10-20(15)14-7-2-1-6-13(14)18-16/h1-2,4,6-8,10,12H,3,5,9,11H2,(H,21,22)/t12-/m1/s1" ER6 InChIKey InChI 1.03 IJWLQMUBOJDFNL-GFCCVEGCSA-N ER6 SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@@H]1CCCN(C1)c2nc3ccccc3n4cccc24" ER6 SMILES CACTVS 3.385 "OC(=O)[CH]1CCCN(C1)c2nc3ccccc3n4cccc24" ER6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)nc(c3n2ccc3)N4CCC[C@H](C4)C(=O)O" ER6 SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)nc(c3n2ccc3)N4CCCC(C4)C(=O)O" # _pdbx_chem_comp_identifier.comp_id ER6 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(3~{R})-1-pyrrolo[1,2-a]quinoxalin-4-ylpiperidine-3-carboxylic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ER6 "Create component" 2020-01-21 PDBJ ER6 "Initial release" 2020-06-24 RCSB ##